Y2Ta(H4Au)3
Alexandria ALEXAlex-ID: agm006649727 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_573_spg1
TaH5 YH3 YAu4 H6Au
2024-10-22 07:50:20.302924
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006649727).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm006649727
data_agm006649727
_cell_length_a 5.54544
_cell_length_b 5.99823
_cell_length_c 6.38921
_cell_angle_alpha 85.68291
_cell_angle_beta 103.66164
_cell_angle_gamma 116.17473
_cell_volume 185.23150
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y1 Y 0.13027 0.13551 0.62041 1.00000
Y2 Y 0.69835 0.44452 0.33857 1.00000
Ta1 Ta 0.40785 0.80733 0.45004 1.00000
H1 H 0.39826 0.48881 0.49749 1.00000
H2 H 0.09378 0.77743 0.52604 1.00000
H3 H 0.69663 0.07062 0.36143 1.00000
H4 H 0.55474 0.40057 0.92367 1.00000
H5 H 0.50896 0.71565 0.20824 1.00000
H6 H 0.49115 0.12087 0.56378 1.00000
H7 H 0.52555 0.74263 0.75083 1.00000
H8 H 0.74439 0.79150 0.54917 1.00000
H9 H 0.07490 0.86284 0.88145 1.00000
H10 H 0.09651 0.26856 0.96045 1.00000
H11 H 0.94773 0.39113 0.62380 1.00000
H12 H 0.10692 0.57132 0.28018 1.00000
Au1 Au 0.37419 0.79888 0.93699 1.00000
Au2 Au 0.80581 0.32587 0.90950 1.00000
Au3 Au 0.12931 0.03626 0.14868 1.00000
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